N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide

C26H26BrFN2O4 — CID 126326772

IUPACN-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2cccc(F)c2)cc1OCC
InChIInChI=1S/C26H26BrFN2O4/c1-3-12-33-24-10-8-19(15-25(24)32-4-2)26(31)30-29-16-20-14-21(27)9-11-23(20)34-17-18-6-5-7-22(28)13-18/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,30,31)/b29-16+
InChIKeyCCYNOIUUTSXJQS-MUFRIFMGSA-N
MW529.41 g/mol
LogP6.12
Rot. Bonds11

About N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide

N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (PubChem CID 126326772) has the molecular formula C26H26BrFN2O4 and a molecular weight of 529.41 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
PubChem CID126326772
Molecular FormulaC26H26BrFN2O4
Molecular Weight529.41 g/mol
Exact Mass528.11
IUPAC NameN-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2cccc(F)c2)cc1OCC
InChIInChI=1S/C26H26BrFN2O4/c1-3-12-33-24-10-8-19(15-25(24)32-4-2)26(31)30-29-16-20-14-21(27)9-11-23(20)34-17-18-6-5-7-22(28)13-18/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,30,31)/b29-16+
InChIKeyCCYNOIUUTSXJQS-MUFRIFMGSA-N
XLogP6.12
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331818
N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338966
3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126325507
2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126324032
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126274129
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330906
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 51391605
N'-[(Z)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-methyloxamide
CID 8929888
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-[(3-methoxyphenyl)methoxy]benzamide
CID 6150699
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315930
3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126324746
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (CID 126326772) is N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2cccc(F)c2)cc1OCC.
What is the InChIKey of N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The InChIKey is CCYNOIUUTSXJQS-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H26BrFN2O4/c1-3-12-33-24-10-8-19(15-25(24)32-4-2)26(31)30-29-16-20-14-21(27)9-11-23(20)34-17-18-6-5-7-22(28)13-18/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,30,31)/b29-16+.
What are the key properties of N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide has a molecular weight of 529.41 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 126326772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).